Detailed information for compound 816635

Basic information

Technical information
  • TDR Targets ID: 816635
  • Name: 5962-66-3
  • MW: 331.322 | Formula: C20H13NO4
  • H donors: 1 H acceptors: 4 LogP: 3.44 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1n(C(c2ccccc2)C(=O)O)c(=O)c2c3c1cccc3ccc2
  • InChi: 1S/C20H13NO4/c22-18-14-10-4-8-12-9-5-11-15(16(12)14)19(23)21(18)17(20(24)25)13-6-2-1-3-7-13/h1-11,17H,(H,24,25)
  • InChiKey: UPNIYDYJAMBWJR-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • MLS001209382
  • SMR000516620
  • ST5250670
  • CBMicro_008913
  • BIM-0008824.P001
  • (1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-phenyl-acetic acid
  • BAS 01306579

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica protein kinase domain containing protein 0.0226 0.844 0.5
Brugia malayi Fibronectin type III domain containing protein 0.0112 0.3915 0.3915
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0112 0.3915 0.3915
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0112 0.3915 0.4639
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0112 0.3915 0.4639
Schistosoma mansoni cell adhesion molecule 0.0112 0.3915 0.3915
Echinococcus multilocularis Immunoglobulin 0.0112 0.3915 0.4639
Loa Loa (eye worm) AUR protein kinase 0.0226 0.844 0.844
Loa Loa (eye worm) fli-1 protein 0.0265 1 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.3915 0.3915
Loa Loa (eye worm) hypothetical protein 0.0112 0.3915 0.3915
Loa Loa (eye worm) hypothetical protein 0.0112 0.3915 0.3915
Brugia malayi Ets-domain containing protein 0.0087 0.2957 0.2957
Brugia malayi Ets-domain containing protein 0.0087 0.2957 0.2957
Schistosoma mansoni serine/threonine protein kinase 0.0226 0.844 0.844
Trypanosoma brucei aurora B kinase 0.0226 0.844 0.5
Echinococcus multilocularis Immunoglobulin 0.0112 0.3915 0.4639
Schistosoma mansoni ets-related 0.0265 1 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0112 0.3915 0.3915
Echinococcus multilocularis aurora kinase A 0.0226 0.844 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0226 0.844 1
Echinococcus granulosus Immunoglobulin 0.0112 0.3915 0.4639
Brugia malayi serine/threonine kinase 12 0.0226 0.844 0.844
Loa Loa (eye worm) hypothetical protein 0.0112 0.3915 0.3915
Echinococcus multilocularis roundabout 2 0.0112 0.3915 0.4639
Schistosoma mansoni nephrin 0.0112 0.3915 0.3915
Trichomonas vaginalis AGC family protein kinase 0.0226 0.844 0.5
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0226 0.844 0.5
Loa Loa (eye worm) AUR protein kinase 0.0226 0.844 0.844
Entamoeba histolytica protein kinase , putative 0.0226 0.844 0.5
Trichomonas vaginalis AGC family protein kinase 0.0226 0.844 0.5
Schistosoma mansoni gabp alpha 0.0087 0.2957 0.2957
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0226 0.844 0.5
Giardia lamblia Aurora kinase 0.0226 0.844 0.5
Echinococcus granulosus aurora kinase A 0.0226 0.844 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.2957 0.2957
Loa Loa (eye worm) hypothetical protein 0.018 0.6634 0.6634
Loa Loa (eye worm) hypothetical protein 0.0112 0.3915 0.3915
Loa Loa (eye worm) hypothetical protein 0.0112 0.3915 0.3915
Loa Loa (eye worm) hypothetical protein 0.0112 0.3915 0.3915
Plasmodium falciparum serine/threonine protein kinase, putative 0.0226 0.844 0.5
Trypanosoma cruzi aurora B kinase, putative 0.0226 0.844 0.5
Entamoeba histolytica protein kinase, putative 0.0226 0.844 0.5
Echinococcus granulosus muscleblind protein 0.018 0.6634 0.786
Echinococcus granulosus defective proboscis extension response 0.0112 0.3915 0.4639
Echinococcus multilocularis muscleblind protein 1 0.018 0.6634 0.786
Toxoplasma gondii aurora kinase 0.0226 0.844 0.5
Leishmania major protein kinase, putative 0.0226 0.844 0.5
Loa Loa (eye worm) hypothetical protein 0.0112 0.3915 0.3915
Brugia malayi serine/threonine-protein kinase 6 0.0226 0.844 0.844
Entamoeba histolytica protein kinase, putative 0.0226 0.844 0.5
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0226 0.844 1
Loa Loa (eye worm) hypothetical protein 0.018 0.6634 0.6634
Echinococcus granulosus roundabout 2 0.0112 0.3915 0.4639
Brugia malayi Muscleblind-like protein 0.018 0.6634 0.6634
Loa Loa (eye worm) hypothetical protein 0.0112 0.3915 0.3915
Trichomonas vaginalis AGC family protein kinase 0.0226 0.844 0.5
Echinococcus multilocularis muscleblind protein 0.018 0.6634 0.786
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.2957 0.3504
Loa Loa (eye worm) hypothetical protein 0.0075 0.2456 0.2456
Echinococcus granulosus twitchin 0.0114 0.3988 0.4725
Brugia malayi serine/threonine protein kinase 6 0.0226 0.844 0.844
Brugia malayi hypothetical protein 0.0112 0.3915 0.3915
Brugia malayi Immunoglobulin I-set domain containing protein 0.0122 0.4316 0.4316
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0122 0.4316 0.4316
Echinococcus multilocularis neuroglian 0.0112 0.3915 0.4639
Schistosoma mansoni protein kinase 0.0226 0.844 0.844
Loa Loa (eye worm) AUR protein kinase 0.0226 0.844 0.844
Trichomonas vaginalis AGC family protein kinase 0.0226 0.844 0.5
Schistosoma mansoni vesicular amine transporter 0.0112 0.3915 0.3915
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0226 0.844 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0112 0.3915 0.3915
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0226 0.844 0.5
Echinococcus granulosus neuroglian 0.0112 0.3915 0.4639
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.2957 0.3504

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4716 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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